# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  Nb7P4

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A7B4_mC44_12_ac6i_4i-001

# Last updated on 2024/08/01

data_Nb28P16
_pd_phase_name Nb28P16
_cell_length_a  14.9503000000
_cell_length_b  3.4398000000
_cell_length_c  22.8176200000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  144.0619700000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'C2/m'
_symmetry_Int_Tables_Number  12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,y,-z
  3  -x,-y,-z
  4  x,-y,z
  5  x+1/2,y+1/2,z
  6  -x+1/2,y+1/2,-z
  7  -x+1/2,-y+1/2,-z
  8  x+1/2,-y+1/2,z
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
Nb1 1.0000000000 -0.0000000000 0.0000000000 -0.0000000000  Biso 1.0 Nb 2 a
Nb2 1.0000000000 -0.0000000000 -0.0000000000 0.5000000000  Biso 1.0 Nb 2 c
Nb3 1.0000000000 0.2580100000 -0.0000000000 0.8267500000  Biso 1.0 Nb 4 i
Nb4 1.0000000000 0.5071800000 0.0000000000 0.3118800000  Biso 1.0 Nb 4 i
Nb5 1.0000000000 0.0101100000 -0.0000000000 0.8003000000  Biso 1.0 Nb 4 i
Nb6 1.0000000000 0.3653500000 0.0000000000 0.0277500000  Biso 1.0 Nb 4 i
Nb7 1.0000000000 0.6685900000 -0.0000000000 0.6653700000  Biso 1.0 Nb 4 i
Nb8 1.0000000000 0.7154400000 -0.0000000000 0.5404200000  Biso 1.0 Nb 4 i
P10 1.0000000000 0.0241100000 0.0000000000 0.3977100000  Biso 1.0 P 4 i
P11 1.0000000000 0.7052700000 0.0000000000 0.3357100000  Biso 1.0 P 4 i
P12 1.0000000000 0.0873000000 -0.0000000000 0.1508500000  Biso 1.0 P 4 i
P9 1.0000000000 0.2864600000 0.0000000000 0.1124300000  Biso 1.0 P 4 i
